Reference : Classification of hexagonal adlayer arrangements by means of collective geometrical p...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25391
Classification of hexagonal adlayer arrangements by means of collective geometrical properties
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Tkatchenko, Alexandre mailto [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Avenida San Rafael Atlixco 186, México, Distrito Federal, Mexico]
Batina, N. [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Avenida San Rafael Atlixco 186, México, Distrito Federal, Mexico]
2006
Journal of Chemical Physics
125
16
Yes (verified by ORBilu)
International
00219606
[en] Crystal structure ; Geometry ; Scanning tunneling microscopy ; Substrates ; Adlayer ; Adsorbate-substrate systems ; Collective geometrical properties ; Crystalline materials
[en] Unequal-sphere packing model is applied for the simulation of large number of hexagonal adlayer structures with surface coverage between θ= 1 3 and θ=1 on the hexagonal substrate, with atomic radius of the adsorbate and substrate atoms as the only input. Each structure is characterized with respect to collective adlayer properties: the average adlayer height and the adlayer roughness. The distribution of hexagonal arrangements is presented in a special plot, which can be used for identification and characterization of hexagonal adlayers of different surface coverages and atomic registries. The most likely structures are related to the extreme values of our model parameters. The usefulness of this methodology is successfully demonstrated by comparison with some real adsorbate-substrate systems, i.e., halogens and rare gases adsorbed on (111) surface. Besides the agreement with experimental results, our model offers new insight into the formation of atomic adlayers and detailed analysis of the atomic registry. We believe that our approach will be of use for identification of probable structures among the large number of combinatorial possibilities in theoretical studies and for better interpretation of experimental results (i.e., scanning-tunneling microscopy images of atomic adlayers). © 2006 American Institute of Physics.
http://hdl.handle.net/10993/25391
10.1063/1.2360530

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